2-fluoro-2-(thian-4-yl)acetic acid

C7H11FO2S — CID 81358493

IUPAC2-fluoro-2-(thian-4-yl)acetic acid
SMILESO=C(O)C(F)C1CCSCC1
InChIInChI=1S/C7H11FO2S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4H2,(H,9,10)
InChIKeyCZFLHSAGBDNAEP-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.55
Rot. Bonds2

About 2-fluoro-2-(thian-4-yl)acetic acid

2-fluoro-2-(thian-4-yl)acetic acid (PubChem CID 81358493) has the molecular formula C7H11FO2S and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-fluoro-2-(thian-4-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(thian-4-yl)acetic acid
PubChem CID81358493
Molecular FormulaC7H11FO2S
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name2-fluoro-2-(thian-4-yl)acetic acid
SMILESO=C(O)C(F)C1CCSCC1
InChIInChI=1S/C7H11FO2S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4H2,(H,9,10)
InChIKeyCZFLHSAGBDNAEP-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(thian-4-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(thian-4-yl)acetic acid (CID 81358493) is 2-fluoro-2-(thian-4-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(thian-4-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(thian-4-yl)acetic acid is O=C(O)C(F)C1CCSCC1.
What is the InChIKey of 2-fluoro-2-(thian-4-yl)acetic acid?
The InChIKey is CZFLHSAGBDNAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO2S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4H2,(H,9,10).
What are the key properties of 2-fluoro-2-(thian-4-yl)acetic acid?
2-fluoro-2-(thian-4-yl)acetic acid has a molecular weight of 178.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(thian-4-yl)acetic acid is sourced from PubChem (CID 81358493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).